[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 749244
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c2c([nH]c1CNCCc1n(cnn1)CC)c(c(cc2)C)C
• Canonical SMILES: CCn1cnnc1CCNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H22N6/c1-4-22-10-18-21-15(22)7-8-17-9-14-19-13-6-5-11(2)12(3)16(13)20-14/h5-6,10,17H,4,7-9H2,1-3H3,(H,19,20)
• InChIKey: NEWLCMCLFCLHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.079389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9769024
• LogD (pH = 7.4): 0.7454947
• Log P: 1.4540766
• 摩尔折射率: 89.0812 cm^3
• 极化性: 34.28098 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.14
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6